# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Hg[CS(NH2)2]4(SiF6)
_database_code_depnum_ccdc_archive 'CCDC 2488765'
loop_
_audit_author_name
_audit_author_address
'Peng-Fei Li'
;Fuzhou University
China
;
_audit_update_record             
;
2025-09-17 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2025-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H16 Hg N8 S4, F6 Si'
_chemical_formula_sum            'C4 H16 F6 Hg N8 S4 Si'
_chemical_formula_weight         647.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9952(8)
_cell_length_b                   13.2312(8)
_cell_length_c                   11.8979(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.765(7)
_cell_angle_gamma                90
_cell_volume                     1826.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6342
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.7290
_cell_measurement_theta_min      2.2570
_shelx_estimated_absorpt_T_max   0.532
_shelx_estimated_absorpt_T_min   0.466
_exptl_absorpt_coefficient_mu    9.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13398
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.335
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_oxdiff_ac3_digest_hkl    416073eea841c5ef99bb40b49ca88aac760c5f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2748
_reflns_number_total             3219
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.239
_refine_diff_density_min         -2.315
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.00049(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.570
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+12.6667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Hg1) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of
0.00001 and sigma for terminal atoms of 0.00002
3.a X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N4(H4A,H4B), N6(H6A,H6B), N7(H7A,H7B), N3(H3A,H3B), N2(H2A,H2B),
 N1(H1A,H1B), N8(H8A,H8B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.47278(2) 0.52134(2) 0.75791(2) 0.03391(13) Uani 1 1 d . U . . .
S4 S 0.67614(14) 0.57927(12) 0.83147(16) 0.0310(4) Uani 1 1 d . . . . .
S3 S 0.44227(16) 0.33177(13) 0.72221(16) 0.0340(4) Uani 1 1 d . . . . .
S2 S 0.39277(16) 0.61503(13) 0.56250(15) 0.0338(4) Uani 1 1 d . U . . .
S1 S 0.37996(17) 0.58375(15) 0.91503(17) 0.0392(4) Uani 1 1 d . U . . .
Si1 Si -0.03458(15) 0.72821(14) 0.55399(17) 0.0283(4) Uani 1 1 d . . . . .
F1 F 0.1108(3) 0.7201(3) 0.5957(4) 0.0404(10) Uani 1 1 d . . . . .
F4 F -0.1798(3) 0.7343(3) 0.5141(4) 0.0453(11) Uani 1 1 d . . . . .
F2 F -0.0310(4) 0.8220(4) 0.6475(5) 0.0723(17) Uani 1 1 d . . . . .
F3 F -0.0246(4) 0.8106(4) 0.4513(5) 0.0670(15) Uani 1 1 d . . . . .
F5 F -0.0403(4) 0.6337(4) 0.4598(5) 0.0642(15) Uani 1 1 d . . . . .
N5 N 0.2313(5) 0.3161(4) 0.7504(5) 0.0368(14) Uani 1 1 d . . . . .
H5A H 0.1806 0.3077 0.7892 0.044 Uiso 1 1 calc R U . . .
H5B H 0.2099 0.3248 0.6764 0.044 Uiso 1 1 calc R U . . .
N4 N 0.3194(6) 0.4430(5) 0.4515(5) 0.0398(15) Uani 1 1 d . . . . .
H4A H 0.2670 0.4007 0.4180 0.048 Uiso 1 1 calc R U . . .
H4B H 0.3906 0.4308 0.4553 0.048 Uiso 1 1 calc R U . . .
F6 F -0.0459(4) 0.6426(4) 0.6551(5) 0.0683(16) Uani 1 1 d . . . . .
N6 N 0.3762(5) 0.3026(5) 0.9160(5) 0.0383(15) Uani 1 1 d . . . . .
H6A H 0.3268 0.2941 0.9564 0.046 Uiso 1 1 calc R U . . .
H6B H 0.4488 0.3026 0.9497 0.046 Uiso 1 1 calc R U . . .
N7 N 0.7320(5) 0.3830(5) 0.8228(6) 0.0453(17) Uani 1 1 d . . . . .
H7A H 0.7815 0.3350 0.8289 0.054 Uiso 1 1 calc R U . . .
H7B H 0.6594 0.3696 0.8039 0.054 Uiso 1 1 calc R U . . .
C3 C 0.3412(6) 0.3157(5) 0.8040(6) 0.0265(14) Uani 1 1 d . . . . .
C2 C 0.2905(6) 0.5261(5) 0.4969(6) 0.0293(15) Uani 1 1 d . . . . .
N3 N 0.1818(6) 0.5424(5) 0.4898(7) 0.054(2) Uani 1 1 d . . . . .
H3A H 0.1308 0.4991 0.4559 0.065 Uiso 1 1 calc R U . . .
H3B H 0.1610 0.5965 0.5191 0.065 Uiso 1 1 calc R U . . .
N2 N 0.1673(5) 0.5554(5) 0.7815(6) 0.0485(17) Uani 1 1 d . . . . .
H2A H 0.0962 0.5722 0.7543 0.058 Uiso 1 1 calc R U . . .
H2B H 0.1918 0.4985 0.7625 0.058 Uiso 1 1 calc R U . . .
N1 N 0.1999(6) 0.7030(5) 0.8801(6) 0.0529(19) Uani 1 1 d . . . . .
H1A H 0.1288 0.7194 0.8526 0.064 Uiso 1 1 calc R U . . .
H1B H 0.2461 0.7435 0.9262 0.064 Uiso 1 1 calc R U . . .
N8 N 0.8783(5) 0.4955(5) 0.8709(7) 0.057(2) Uani 1 1 d . . . . .
H8A H 0.9264 0.4464 0.8766 0.068 Uiso 1 1 calc R U . . .
H8B H 0.9031 0.5565 0.8840 0.068 Uiso 1 1 calc R U . . .
C4 C 0.7674(6) 0.4774(5) 0.8424(6) 0.0311(15) Uani 1 1 d . . . . .
C1 C 0.2380(6) 0.6165(5) 0.8517(6) 0.0329(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 S4 2.4931(17) . ?
Hg1 S3 2.5547(18) . ?
Hg1 S2 2.5935(18) . ?
Hg1 S1 2.545(2) . ?
S4 C4 1.720(7) . ?
S3 C3 1.750(7) . ?
S2 C2 1.735(7) . ?
S1 C1 1.733(7) . ?
Si1 F1 1.691(4) . ?
Si1 F4 1.686(4) . ?
Si1 F2 1.659(5) . ?
Si1 F3 1.665(5) . ?
Si1 F5 1.669(5) . ?
Si1 F6 1.682(5) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C3 1.310(8) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C2 1.309(9) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C3 1.304(9) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C4 1.321(9) . ?
C2 N3 1.303(9) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C1 1.307(9) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.308(9) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C4 1.308(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S4 Hg1 S3 116.49(6) . . ?
S4 Hg1 S2 105.85(6) . . ?
S4 Hg1 S1 102.38(6) . . ?
S3 Hg1 S2 108.40(6) . . ?
S1 Hg1 S3 111.70(6) . . ?
S1 Hg1 S2 111.85(6) . . ?
C4 S4 Hg1 109.4(2) . . ?
C3 S3 Hg1 96.7(2) . . ?
C2 S2 Hg1 97.8(2) . . ?
C1 S1 Hg1 109.1(2) . . ?
F4 Si1 F1 178.9(3) . . ?
F2 Si1 F1 90.1(2) . . ?
F2 Si1 F4 90.1(3) . . ?
F2 Si1 F3 90.5(3) . . ?
F2 Si1 F5 179.2(3) . . ?
F2 Si1 F6 91.0(3) . . ?
F3 Si1 F1 89.7(2) . . ?
F3 Si1 F4 91.4(2) . . ?
F3 Si1 F5 89.8(3) . . ?
F3 Si1 F6 178.5(3) . . ?
F5 Si1 F1 90.7(2) . . ?
F5 Si1 F4 89.1(2) . . ?
F5 Si1 F6 88.8(3) . . ?
F6 Si1 F1 90.7(2) . . ?
F6 Si1 F4 88.2(2) . . ?
H5A N5 H5B 120.0 . . ?
C3 N5 H5A 120.0 . . ?
C3 N5 H5B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C2 N4 H4A 120.0 . . ?
C2 N4 H4B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C3 N6 H6A 120.0 . . ?
C3 N6 H6B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C4 N7 H7A 120.0 . . ?
C4 N7 H7B 120.0 . . ?
N5 C3 S3 118.9(5) . . ?
N6 C3 S3 119.8(5) . . ?
N6 C3 N5 121.4(6) . . ?
N4 C2 S2 121.6(5) . . ?
N3 C2 S2 119.8(6) . . ?
N3 C2 N4 118.5(7) . . ?
C2 N3 H3A 120.0 . . ?
C2 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C4 N8 H8A 120.0 . . ?
C4 N8 H8B 120.0 . . ?
N7 C4 S4 123.9(5) . . ?
N8 C4 S4 117.5(5) . . ?
N8 C4 N7 118.6(7) . . ?
N2 C1 S1 122.0(6) . . ?
N2 C1 N1 119.6(7) . . ?
N1 C1 S1 118.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hg1 S4 C4 N7 -4.8(7) . . . . ?
Hg1 S4 C4 N8 174.6(6) . . . . ?
Hg1 S3 C3 N5 96.9(5) . . . . ?
Hg1 S3 C3 N6 -83.8(6) . . . . ?
Hg1 S2 C2 N4 -77.7(6) . . . . ?
Hg1 S2 C2 N3 103.8(6) . . . . ?
Hg1 S1 C1 N2 50.6(7) . . . . ?
Hg1 S1 C1 N1 -132.8(6) . . . . ?

_olex2_date_sample_data_collection 2024-10-13
_olex2_submission_special_instructions 'No special instructions were received'
